(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride

C17H26ClNO5 — CID 154769621

IUPAC(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)OC2CN(C(C)(C)C)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C17H25NO5.ClH/c1-17(2,3)18-9-12(10-18)23-16(19)11-7-13(20-4)15(22-6)14(8-11)21-5;/h7-8,12H,9-10H2,1-6H3;1H
InChIKeyGYVGMGHUVYVCBB-UHFFFAOYSA-N
MW359.85 g/mol
LogP2.77
Rot. Bonds5

About (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride

(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 154769621) has the molecular formula C17H26ClNO5 and a molecular weight of 359.85 g/mol. Its IUPAC name is (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID154769621
Molecular FormulaC17H26ClNO5
Molecular Weight359.85 g/mol
Exact Mass359.15
IUPAC Name(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)OC2CN(C(C)(C)C)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C17H25NO5.ClH/c1-17(2,3)18-9-12(10-18)23-16(19)11-7-13(20-4)15(22-6)14(8-11)21-5;/h7-8,12H,9-10H2,1-6H3;1H
InChIKeyGYVGMGHUVYVCBB-UHFFFAOYSA-N
XLogP2.77
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
CID 7630514
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119564338
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 983186
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride (CID 154769621) is (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride is COc1cc(C(=O)OC2CN(C(C)(C)C)C2)cc(OC)c1OC.Cl.
What is the InChIKey of (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is GYVGMGHUVYVCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5.ClH/c1-17(2,3)18-9-12(10-18)23-16(19)11-7-13(20-4)15(22-6)14(8-11)21-5;/h7-8,12H,9-10H2,1-6H3;1H.
What are the key properties of (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride?
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 154769621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).